methiozolin_CONF20_water

Title:	methiozolin_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374891
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17F2NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
methiozolin_CONF20_water
S	2.550453	-1.024515	1.564415
F	-3.614573	-1.223200	0.663977
F	-0.145342	-0.627922	-2.420652
O	-1.254481	1.034735	1.394534
O	-2.053525	1.487520	-1.576560
N	-0.082707	0.339825	1.443938
C	-1.107294	2.237703	0.593517
C	0.290385	2.100677	-0.017622
C	-2.232355	2.296487	-0.436802
C	0.782124	0.867121	0.666496
C	-1.222072	3.426411	1.533066
C	2.087585	0.265708	0.510046
C	3.063758	0.529306	-0.423262
C	-2.694201	0.230559	-1.597701
C	-1.926998	-0.876375	-0.923327
C	4.185578	-0.331559	-0.259356
C	3.003944	1.552315	-1.514002
C	4.046825	-1.214018	0.765786
C	-2.416670	-1.574225	0.169731
C	-0.675766	-1.278012	-1.371868
C	-1.742177	-2.615309	0.776106
C	0.048176	-2.306946	-0.806776
C	-0.500755	-2.976482	0.275993
H	0.925107	2.958452	0.211627
H	0.281505	1.987259	-1.101684
H	-2.285959	3.327251	-0.797553
H	-3.187996	2.082944	0.059049
H	-1.063356	4.358470	0.990631
H	-2.208168	3.471946	1.998842
H	-0.472609	3.367829	2.323236
H	-2.824098	-0.022181	-2.652476
H	-3.698262	0.304611	-1.172596
H	5.059884	-0.286076	-0.894023
H	3.942676	1.567990	-2.065467
H	2.209888	1.333840	-2.229150
H	2.833289	2.558105	-1.131290
H	4.753623	-1.961010	1.094461
H	-2.175563	-3.125704	1.625746
H	1.020770	-2.571800	-1.198960
H	0.048263	-3.784926	0.738629

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C12	1.729340
S1	C18	1.706707
F2	C19	1.342561
F3	C20	1.343099
O4	C7	1.452730
O4	N6	1.363230
O5	C9	1.409062
O5	C14	1.410980
N6	C10	1.276867
C7	C11	1.519524
C7	C9	1.526688
C7	C8	1.531592
C8	H25	1.090015
C8	H24	1.091423
C8	C10	1.493816
C9	H26	1.093384
C9	H27	1.097597
C10	C12	1.445822
C11	H28	1.090028
C11	H29	1.091515
C11	H30	1.090640
C12	C13	1.376031
C13	C17	1.496609
C13	C16	1.423529
C14	C15	1.506215
C14	H32	1.092857
C14	H31	1.092383
C15	C19	1.386200
C15	C20	1.388554
C16	H33	1.081333
C16	C18	1.359744
C17	H34	1.088842
C17	H36	1.089589
C17	H35	1.090730
C18	H37	1.079624
C19	C21	1.380756
C20	C22	1.379176
C21	C23	1.386249
C21	H38	1.081765
C22	H39	1.081617
C22	C23	1.386359
C23	H40	1.081219

Solvation input


CPCM Dielectric	-0.03065462Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.18102571	Eh
Nuclear Repulsion	2271.24911453	Eh
Electronic Energy	-3732.43014024	Eh
One Electron Energy	-6521.86821868	Eh
Two Electron Energy	2789.43807844	Eh
Potential Energy	-2917.33506780	Eh
Kinetic Energy	1456.15404208	Eh
Virial Ratio	2.00345223
Dispersion correction	-0.025779008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.51846	-5.46836	1.05011
y	16.52250	-15.61686	0.90564
z	-2.56759	1.72860	-0.83899
μ [Debye]			4.11961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18102571	Eh
Final Single Point Energy	-1461.20680472
CPCM Dielectric	-0.03065462	Eh
Nuclear Repulsion	2271.24911453	Eh
Dispersion correction	-0.025779008	Eh

Report data

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